2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide

C20H30N4O2 — CID 72892007

IUPAC2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNCCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C20H30N4O2/c1-21-4-2-3-5-22-17(25)16-12-23-19(24-18(16)26)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,21H,2-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyFTJLZZMOBILVLO-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.97
Rot. Bonds7

About 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72892007) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72892007
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNCCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C20H30N4O2/c1-21-4-2-3-5-22-17(25)16-12-23-19(24-18(16)26)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,21H,2-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyFTJLZZMOBILVLO-UHFFFAOYSA-N
XLogP1.97
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72892007) is 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide is CNCCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FTJLZZMOBILVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-21-4-2-3-5-22-17(25)16-12-23-19(24-18(16)26)20-9-13-6-14(10-20)8-15(7-13)11-20/h12-15,21H,2-11H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-(methylamino)butyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72892007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).